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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for SiF3 (Silicon trifluoride radical)

2009091E

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -588.9745950     -589.3167945     0.3421996     0.0000000 589.3167945
cm-1   1998.3     1739.2     259.1      
eV -16026.814 0.248 -16026.566 -16036.126 0.216 -16035.910 9.312 0.032 9.344 0.000 16036.126
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).